Advanced correlation functionals:: Application to bulk materials and localized systems

被引:32
作者
Garcia-Gonzalez, P.
Fernandez, J. J.
Marini, Andrea
Rubio, Angel
机构
[1] Univ Nacl Educ Distancia, Dept Fis Fundamental, E-28080 Madrid, Spain
[2] Univ Roma Tor Vergata, Dipartimento Fis, I-00133 Rome, Italy
[3] Ist Nazl Fis Mat, ETSF, I-00133 Rome, Italy
[4] Univ Basque Country, Ctr Mixto, CSIC, Dept Fis Mat, E-20018 Donostia San Sebastian, Spain
[5] DIPC, E-20018 Donostia San Sebastian, Spain
关键词
D O I
10.1021/jp0746998
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Time-dependent density functional theory (TDDFT) is an efficient method to evaluate excited-state properties of electron systems. However, it is not so well-known that it also provides a very accurate prescription to obtain correlation energies by using the so-called adiabatic connection fluctuation dissipation theorem (ACFDT). In this paper we present a detailed study of the ACFDT performance in bulk solids and jellium clusters. These results confirm the reliability of the ACFDT scheme and pave the way to future applications where standard implementations of the Kohn-Sham density functional theory dramatically fail, in particular to weakly bound systems and van der Waals complexes.
引用
收藏
页码:12458 / 12465
页数:8
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